2-[5-[methyl(2-sulfoethyl)carbamoyl]-3-oxidanylidene-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

Systemtic Name: 2-[5-[methyl(2-sulfoethyl)carbamoyl]-3-oxidanylidene-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid Openeye Name: 2-[5-[methyl(2-sulfoethyl)carbamoyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid CAS Name: 2-[5-[[methyl(2-sulfoethyl)amino]-oxomethyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid IUPAC Name: 2-[5-[methyl(2-sulfoethyl)carbamoyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid Traditional Name: 2-[5-keto-3-[methyl(2-sulfoethyl)carbamoyl]-3-pyrazolin-1-yl]benzene-1,4-disulfonic acid Formula: C13H15N3O11S3 MolecularWeight: 485.4667

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCS(=O)(=O)O)C(=O)C1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CCS(=O)(=O)O)C(=O)C1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C13H15N3O11S3/c1-15(4-5-28(19,20)21)13(18)9-7-12(17)16(14-9)10-6-8(29(22,23)24)2-3-11(10)30(25,26)27/h2-3,6-7,14H,4-5H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)